6UG0

N2-bound Nitrogenase MoFe-protein from Azotobacter vinelandii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	84.362, 156.967, 202.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.190 - 1.830
R-factor	0.218
Rwork	0.218
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u7q
RMSD bond length	0.009
RMSD bond angle	0.993
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (v2.8.3)
Refinement software	PHENIX (v1.16-3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.830	1.830
Rmeas	0.215	3.163
Rpim	0.061	1.035
Number of reflections	237283	225235
<I/σ(I)>	11.5
Completeness [%]	95.2	94.8
Redundancy	11.5	9
CC(1/2)	0.994	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	14-19 % w/v PEG smear high, 0.16M ammonium acetate, 0.1M sodium citrate (pH 5.0), 25.6 % v/v glycerol, 5mM Eu(II)-EGTA